methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate

C16H17NO3 — CID 82572853

IUPACmethyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)ccc2OC)cc1N
InChIInChI=1S/C16H17NO3/c1-10-4-7-15(19-2)13(8-10)11-5-6-12(14(17)9-11)16(18)20-3/h4-9H,17H2,1-3H3
InChIKeyCCYMQYOSPCNDRO-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.04
Rot. Bonds3

About methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate

methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate (PubChem CID 82572853) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
PubChem CID82572853
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)ccc2OC)cc1N
InChIInChI=1S/C16H17NO3/c1-10-4-7-15(19-2)13(8-10)11-5-6-12(14(17)9-11)16(18)20-3/h4-9H,17H2,1-3H3
InChIKeyCCYMQYOSPCNDRO-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 3-amino-5-(2-methoxy-5-methylphenyl)furan-2-carboxylate
CID 142675706
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate
CID 82572924
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate
CID 166521720
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
3-amino-5-(2-methoxy-5-methylphenyl)benzoic acid
CID 53226231
methyl 2-amino-5-(2-methoxy-5-methylanilino)benzoate
CID 61306349
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
2-amino-4-(5-fluoro-2-methoxyphenyl)benzenecarboximidamide
CID 143262005

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate?
The IUPAC name of methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate (CID 82572853) is methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate is COC(=O)c1ccc(-c2cc(C)ccc2OC)cc1N.
What is the InChIKey of methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate?
The InChIKey is CCYMQYOSPCNDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-4-7-15(19-2)13(8-10)11-5-6-12(14(17)9-11)16(18)20-3/h4-9H,17H2,1-3H3.
What are the key properties of methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate?
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate is sourced from PubChem (CID 82572853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).